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NCID-ZINC00405289

 MMsINC code: MMs02216739
Type: Neutral
Formula: C10H20O2
SMILES:   O(C(=O)C(C)(C)C)CC(C)(C)C
InChI:   InChI=1/C10H20O2/c1-9(2,3)7-12-8(11)10(4,5)6/h7H2,1-6H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.8095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.268 g/mol  logS: -1.5439  SlogP: 2.6218  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169745  Sterimol/B1: 2.16886  Sterimol/B2: 2.37435  Sterimol/B3: 4.61735
  Sterimol/B4: 4.87489  Sterimol/L: 12.1257 
 
 Surface and Volume Properties
  Accessible surface: 410.114  Positive charged surface: 279.369  Negative charged surface: 130.745  Volume: 196.125
  Hydrophobic surface: 275.884  Hydrophilic surface: 134.23
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.